ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7166870

Cc1c(c2c3nc(nn3cnc2s1)c4ccc(o4)Cn5cccn5)c6ccccc6

Chemical ID:

7166870

Name [?]:

None

SMILES [?]:

Cc1c(c2c3nc(nn3cnc2s1)c4ccc(o4)Cn5cccn5)c6ccccc6

InChi [?]:

InChI=1/C22H16N6OS/c1-14-18(15-6-3-2-4-7-15)19-21-25-20(26-28(21)13-23-22(19)30-14)17-9-8-16(29-17)12-27-11-5-10-24-27/h2-11,13H,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,28,27,29,22,26,30,16,15,23,21,19,10,2,25,17,14,3,4,7,5,12,11,24,6,8,20,9,18,13/E:(3,4)(6,7)/rA:30nCCCCCNCNNCNCSCCCCOCNCCCNCCCCCC/rB:s1;d2;s3;s4;d5;s6;d7;s5s8;s9;d10;d4s11;s2s12;s7;d14;s15;d16;s14s17;s17;s19;s20;d21;s22;s20d23;s3;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆N₆OS
All Atoms:	46
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	11.4289
Area:	614.303
Solvation:	-3.92865
Coulombic:	-30.5974

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.28
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value